Vibrational Frequencies calculated at M06-2X/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1760 |
1676 |
670.02 |
36.13 |
0.51 |
0.67 |
2 |
A' |
853 |
812 |
60.13 |
16.08 |
0.13 |
0.24 |
3 |
A' |
512 |
488 |
2.89 |
2.95 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1562.2 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1487.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.171 |
|
|
|
2 |
S |
0.139 |
|
|
|
3 |
O |
0.032 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.332 |
-0.571 |
0.000 |
0.661 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.042 |
-0.212 |
0.000 |
y |
-0.212 |
-23.355 |
0.000 |
z |
0.000 |
0.000 |
-23.007 |
|
Traceless |
| x | y | z |
x |
-1.862 |
-0.212 |
0.000 |
y |
-0.212 |
0.670 |
0.000 |
z |
0.000 |
0.000 |
1.191 |
|
Polar |
3z2-r2 | 2.383 |
x2-y2 | -1.688 |
xy | -0.212 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.258 |
2.186 |
0.000 |
y |
2.186 |
6.709 |
0.000 |
z |
0.000 |
0.000 |
2.485 |
<r2> (average value of r
2) Å
2
<r2> |
54.474 |
(<r2>)1/2 |
7.381 |